This thesis contains four studies of the effects of disorder and randomness on strongly correlated quantum phases of matter. Starting with an itinerant ferromagnet, I first use an order-by-disorder approach to show that adding quenched charged disorder to the model generates new quantum fluctuations in the vicinity of the quantum critical point which lead to the formation of a novel magnetic phase known as a helical glass. Switching to bosons, I then employ a momentum-shell renormalisation group analysis of disordered lattice gases of bosons where I show that disorder breaks ergodicity in a non-trivial way, leading to unexpected glassy freezing effects. This work was carried out in the context of ultracold atomic gases, however the same physics can be realised in dimerised quantum antiferromagnets. By mapping the antiferromagnetic model onto a hard-core lattice gas of bosons, I go on to show the importance of the non-ergodic effects to the thermodynamics of the model and find evidence for an unusual glassy phase known as a Mott glass not previously thought to exist in this model. Finally, I use a mean-field numerical approach to simulate current generation quantum gas microscopes and demonstrate the feasibility of a novel measurement scheme designed to measure the Edwards-Anderson order parameter, a quantity which describes the degree of ergodicity breaking and which has never before been experimentally measured in any strongly correlated quantum system. Together, these works show that the addition of disorder into strongly interacting quantum systems can lead to qualitatively new behaviour, triggering the formation of new phases and new physics, rather than simply leading to small quantitative changes to the physics of the clean system. They provide new insights into the underlying physics of the models and make direct connection with experimental systems which can be used to test the results presented here.

Ce mémoire est essentiellement une revue de littérature critique, comparative et complémentariste de quelques-unes des grandes théories de la révolution. L’auteur cherche, à travers le cas particulier de la révolution, à mieux cerner certains enjeux cruciaux de changements sociaux. Il s’interroge, notamment, sur la nature et l’importance du projet révolutionnaire en relation avec la mobilisation et l’issue révolutionnaire. La majeure partie du mémoire est consacré à la constitution d’un portrait des théories dites « classique », celle de Marx, Moore, Gurr, Tilly, Johnson, Wallace, Brinton, puis celle, originale et méconnue, du religiologue Jean-Jacques Dubois. Après en avoir tiré les thématiques essentielles, l’auteur tente une comparaison critique et discute de la pertinence épistémique de chacun des concepts. Dans une perspective synthétique, il entreprend finalement d’en combler les lacunes en s’intéressant à leurs aspects complémentaires. / This memoir is essentially a critical, comparative and complementarist literature review of some of the major theories on revolutions. The author seeks, through exploring the particular topic of revolution, to better understand some of the critical issues of social change. He notably interrogates the nature and importance of the revolution project in relation to mobilization and the destiny of revolutions. Most of the memoir is dedicated to the exposition of the so-called « classical » theories of Marx, Moore, Gurr, Tilly, Johnson, Wallace, Brinton, also included the less known, original approach of religiologist Jean-Jacques Dubois. After demonstrating the essential themes, the author attempts to critically compare and discuss the epistemic relevance of each concept. In a synthetic perspective, he concludes by attempting to fill in the gaps through focusing on their complementary aspects.

Thesis (Ph. D.)--Ohio State University, 2007. / Title from first page of PDF file. Includes bibliographical references (p. 166-181).

Orientador: Alex Antonelli / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin / Made available in DSpace on 2018-08-14T11:09:53Z (GMT). No. of bitstreams: 1 Michelon_MateusFontana_D.pdf: 2538667 bytes, checksum: 7cf68d701030ed6e318c7312b4f25a03 (MD5) Previous issue date: 2009 / Resumo: Um dos objetivos da simulação atomística na ciência dos materiais é calcular as propriedades de um material virtual e propor rotas para sua fabricação em laboratório. Uma das principais propriedades que o material deve apresentar antes de ser sintetizado é a estabilidade termodinâmica. Como a estabilidade é determinada pela energia livre, o cálculo preciso desta quantidade é de fundamental importância na construção de um laboratório virtual. Neste contexto, desenvolvemos uma metodologia alternativa para a determinação da energia livre de ligas substitucionais, que leva em conta os graus de liberdade vibracionais e configuracionais com precisão controlada. A metodologia utiliza o método de Monte Carlo para simular a dinâmica de trocas e vibrações atômicas e determina a energia livre através dos métodos de ligação adiabática e escalamento reversível. Além disso, a metodologia é capaz de avaliar a influência de mecanismos associados à entropia vibracional, através da relaxação sucessiva de vínculos na dinâmica. Especificamente, permite quantificar os mecanismos de a) proporção de ligações entre átomos distintos, b) discrepância entre volumes atômicos e c) relaxação volumétrica, e identificar a origem da diferença de entropia vibracional na transição ordem-desordem. Testamos e aplicamos a metodologia para estudar um modelo semiempírico da liga Ni3Al. Observamos um aumento da entropia vibracional na transição ordem-desordem comparável com o aumento da entropia configuracional e explicado pelo aumento de volume na transição. Outra característica de um laboratório virtual é possuir modelos que descrevam satisfatoriamente os sistemas de interesse. Investigamos um potencial do tipo tight-binding e descobrimos que não é transferível para descrever fenômenos de ordem-desordem em diversas ligas. Além de investigar o fenômeno ordem-desordem em ligas, estudamos transições de fase líquido-líquido em substâncias puras. Apresentamos uma evidência teórica de transição líquido-líquido de primeira ordem em um modelo semiempírico do gálio, fornecendo suporte a uma recente evidência experimental de transição líquido-líquido no regime super-resfriado deste elemento. Além disso, as simulações atomísticas sugerem um mecanismo microscópico para esta transição. Outras características de um laboratório virtual são a possibilidade de estudar sistemas em condições experimentais inacessíveis e a capacidade de propor novos experimentos. Neste contexto, apresentamos uma evidência teórica de transição líquido-líquido em um modelo ab initio para o dióxido de carbono. A transição ocorre entre um líquido molecular e um líquido polimérico em uma região do diagrama de fases atualmente inacessível experimentalmente. Em um futuro próximo, esperamos que seja possível testar esta previsão teórica e sintetizar fases poliméricas por meios físicos. / Abstract: One of the goals of atomistic simulation in materials science is to calculate properties of a virtual material and suggest routes for its fabrication in laboratory. One of the main properties that the material must have before being synthesized is the thermodynamical stability. As the thermodynamical stability is determined by the free energy, its accurate calculation is of fundamental importance for the construction of a virtual laboratory. In this context, we developed an alternative methodology to determine the free energy of substitutional alloys, which takes into account both the vibrational and configurational degrees of freedom with controlled accuracy. The methodology uses the Monte Carlo method to simulate both the vibrational and exchange dynamics and uses the adiabatic switching and reversible scaling methods to calculate the free energy efficiently. In addition, the methodology is able to evaluate the effect of three mechanisms in the vibrational entropy, through successive relaxations of constraints associated with the dynamics. Specifically, it allows to quantify the mechanisms of a) bond proportion, b) atomic size mismatch and c) bulk volume, and thus identify the origin of the vibrational entropy difference at the order-disorder transition. We tested and applied the methodology to study a semiempirical model of the Ni3Al alloy. We observed an increasing of the vibrational entropy at the order-disorder transition comparable to the configurational entropy increasing and explained by an increasing of the bulk volume. Another expected feature of a virtual laboratory is to offer models that describe satisfactorily the systems of interest. We investigated a tight-binding potential and found out that it is not transferable to describe the order-disorder phenomena in several alloys. In addition to the study of the order-disorder phenomena in alloys, we investigated phase transitions between two liquids of a pure substance. We present a theoretical evidence of a first-order liquid-liquid phase transition in a semiempirical model of gallium, which lend support to the recent experimental evidence of a first-order liquid-liquid transition in the supercooled regime of this element. Moreover, the atomistic simulations suggest a microscopic mechanism for this phase transition. Another expected features of a virtual laboratory are the possibility to investigate systems in unreachable experimental conditions and the capacity to suggest new experiments. In this context, we present an ab initio theoretical evidence of a liquid-liquid phase transition in carbon dioxide. We predict a transition between a molecular liquid and a polymeric liquid at a temperature and pressure which are presently unreachable experimentally. We hope that in the near future it will be possible to test this theoretical prediction and synthesize polymeric phases through physical means. / Doutorado / Física da Matéria Condensada / Doutor em Ciências

Die Wirkung von Seltenerd-Stoerelementen in Seltenerd-Seltenerd-Nickel-Borkarbid-Verbindungen, die im gleichen Temperaturbereich Supraleitung und magnetische Ordnung zeigen, wird in Hinblick auf die Unterdrueckung der Supraleitung untersucht. Sie aeussert sich in magnetischer Paarbrechung, ferngeordneten Magnetstrukturen und Unordnung. Die Verbindungen wurden entsprechend der an das Material gestellten Anforderungen mittels Lichtbogenschmelzen, Rascherstarrung oder durch Einkristallzucht hergestellt. Die Unterdrueckung der supraleitenden Uebergangstemperatur in diesen Mischreihen mit magnetischen und nichtmagnetischen Seltenerdionen wird durch den Einfluss des effektiven de Gennes-Faktors, der der Konzentration der magnetischen Seltenerdionen Rechnung traegt, des Kristallfeldes und der durch die unterschiedlichen Radien der Seltenerdionen verursachten Unordnung erklaert. Die Unordnung wird durch die Varianz der Ionenradien quantifiziert und ihre Auswirkung auf die supraleitende Uebergangstemperatur und das obere kritische Feld sowie dessen Kruemmung in der Naehe der Uebergangstemperatur beobachtet. Die Uebergagstemperatur von Yttrium-Seltenerd-Nickel-Borkabid-Verbindungen wird im Bereich schwacher Konzentration von magnetischer Seltenerdionen fuer alle magnetischen Seltenerdionen qualitativ erfasst. In antiferromagnetisch geordneten Seltenerd-Seltenerd-Nickel-Borkabid-Verbindungen wirken unmagnetische Verunreinigungen stark paarbrechend, wobei dieser Mechanismus durch die Unordnung verstaerkt wird. Durch Neutronenbeugungsexperimente wurden die magnetischen Strukturen der Seltenerd-Seltenerd-Nickel-Borkabid-Verbindungen nachgewiesen. Bei vollstaendig ausgebildeter antiferromagnetischer Ordnung verzerrt das Kristallgitter aufgrund magnetoelastischer Effekte. In Holmium-Seltenerd-Nickel-Borkabid-Verbindungen konnten die drei bekannten magnetischen Strukturen gefunden werden, wodurch die Korrelation zwischen dem reentrant-Verhalten und magnetischer Fernordnung nachgewiesen wurde. Im aeusseren Magnetfeld werden die Strukturen anhand eines bekannten Feld-Temperatur-Phasendiagramms erklaert, in dem die magnetischen Ueberstrukturen als Funktion von Feld und Temperatur aufgestellt wurden.

L'existence de différentes phases, polymorphes, sels, solvates et co-cristaux génère de nombreuses questions concernant la caractérisation des matériaux à l'état solide, en particulier pour l'industrie pharmaceutique. Les problématiques relatives à l'identification des phases et à la surveillance des processus de crist(allisation et de transitions de phase ne peuvent toutefois pas toujours être résolues à l'aide de techniques d'analyse conventionnelles. Dans ce travail, nous développons une approche analytique basée sur le phénomène d'optique non-linéaire de génération de seconde harmonique (GSH). La GSH est une technique sensible et précise pour détecter l'absence de centre d'inversion au sein d'une structure cristalline et pour suivre des modifications subtiles de symétrie. A travers plusieurs exemples, nous montrons comment les mesures de GSH résolues en température (TR-SHG) peuvent être utilisées pour étudier les diagrammes de phases et pour suivre les mécanismes et cinétiques des transitions de phase, y compris pour des transitions de type ordre-désordre. La combinaison de la TR-SHG avec les techniques classiques (XRPD, DSC et microscopie) permet ainsi de démontrer l'utilité et le potentiel de l'optique non-linéaire dans la caractérisation des propriétés physico-chimiques des matériaux. / The existence of different phases, including polymorphs, salts, solvates and co-crystals generates concerns in the characterization of solid-state materials, especially for the pharmaceutical industry. Issues related to the identification of phases and the monitoring of phase transitions and crystallisation processes cannot be always solved using conventionnal techniques. In this work, a complementary analytical approach based on the nonlinear optical phenomena of second harmonic generation (SHG) is developed. SHG is a sensitive and accurate technique to detect the absence of inversion center in the crystalline structure and to capture subtle symmetry changes. Herein, through several examples we show how Temperature-Resolved SHG (TR-SHG) measurements van be used to study phase diagrams and for tracking mechanisms and kinetics of phase transitions including order-disorder phase transitions. The combination of TR-SHG with classical techniques (XRPD, DSC and microscopy) reveals in this study the usefulness and the potentials of nonlinear optics in material characterization.

No description available.

L’Afrique subsaharienne se présente, involontairement, comme une région en proie à une succession de crises, de conflits, de guerres civiles. Ces externalités négatives de l’instabilité socio-politique s’appréhendent, souvent, par le truchement du rite jaculatoire causal. D’où, les vocables « ethnies », « identité » – lorsqu’il n’est pas question de sous-développement, ou de l’injection du déficit démocratique –, auprès des commentateurs, sont, de façon cursive, convoqués pour expliquer le désordre perçu. Ainsi, les événements de 1994 au Rwanda sont ramenés à un conflit – « ethnique » – Hutu/Tutsi; négligeant par voie de conséquence l’acuité de la complexité de la réalité, ou à défaut, celle de la convergence de variables. Et pourtant, en descendant dans cette profondeur cognitive, tout observateur constaterait que l’instabilité socio-politique en Afrique subsaharienne reste une construction dans le temps et dans l’espace, optimisée par l’impénitent désir de pouvoir des acteurs politiques. Les structures historiques, loin d’être de véritables déterminants, participent à la construction sociale de la réalité porteuse d’idées, de règles et de pratiques représentationnelles qui érigent la nécessaire grammaire du bouleversement social. Nos présents travaux, non seulement, viennent examiner les causes habituellement avancées, mais s’opposent également aux arguments culturalistes mobilisés pour l’explication ou la compréhension de l’instabilité socio-politique en Afrique subsaharienne. C’est pourquoi, nous retenons que la justesse scientifique afférente à la compréhension du mouvement mécanistique socio-politique en Afrique subsaharienne est fonction du mode de connaissance de la réalité perçue. Par conséquent, nous estimons que l’instabilité socio-politique en Afrique subsaharienne, est un processus dynamique évolutif qui, nonobstant le désordre structurel, tend vers une stationnarité relative, puis absolue avant l’avènement de la stabilité. / Subsaharan Africa presents itself, involuntarily, like an area in the grip of a succession of crises, conflicts, civil wars. These negative externalities of sociopolitical instability are apprehended, often, by the means of the causal ritual. That's why, the terms "ethnic group", "identity" - when it isn't question of underdevelopment, or the injection of democratic deficit - near the commentators, in a cursory mention, are convened to explain the perceived disorder. Thus, the events of 1994 in Rwanda are brought back to a "ethnic" conflict Hutu/Tutsi; negleging consequently the acuity of the complexity of reality or failing this, that of the convergence of variables. And yet, while going down in this cognitive depth, any observer would note that sociopolitical instability in subsaharan Africa remains a construction in time and space, optimized by the unrepentant desire of power of the political actors. The historical structures, far from being true determinants, take part in the social construction of reality carrying ideas, rules, and practices representational which set up the necessary grammar of the social upheaval. Our present work, not only comes to examine the usually advanced causes, but is also opposed to the culturalist arguments mobilized for the explanation or the comprehension of sociopolitical instability in subsaharan Africa. This is why, we retain that the scientific accuracy related with the comprehension of sociopolitical mechanisitc movement in subsaharan Africa is function of the mode of knowledge of perceived reality. Consequently, we estimate that sociopolitical instability in subsaharan Africa, is an evolutionary dynamic process which, notwhithstanding, the strutural disorder, strives for a relative stationnarity, then absolute before the advent of stability.

Orientadores: Peter A. B. Schulz, John T. Chalker / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin / Made available in DSpace on 2018-08-06T19:00:22Z (GMT). No. of bitstreams: 1 Pereira_AnaLuizaCardoso_D.pdf: 2880300 bytes, checksum: ffd133973b4bc6e23c91694bc47d8794 (MD5) Previous issue date: 2005 / Resumo: Esse trabalho é dedicado ao estudo de dois problemas de interesse atual em sistemas quânticos de baixa dimensionalidade. Ambos são relacionados ao processo de localização eletrônica no regime Hall quântico. O primeiro problema diz respeito ao destino dos estados estendidos no limite de baixos campos magnéticos ou forte desordem, onde ocorre a transição de líquido de Hall para o isolante de Hall. O problema é abordado através de simulações numéricas, com um modelo de rede bidimensional tratado por um Hamiltoniano tight-binding, considerando-se tanto desordem tipo ruído branco quanto desordem correlacionada com perfil Gaussiano. Nós observamos que à medida que o campo magnético tende a zero ou a desordem é suficientemente aumentada no sistema, os estados estendidos sofrem um deslocamento em relação ao centro das bandas de Landau, indo em direção às mais altas energias e, eventualmente, ultrapassando a energia de Fermi. Esse mecanismo é chamado na literatura de levitação de estados estendidos. Nossos resultados permitem uma análise quantitativa. Identificamos os seguintes parâmetros como sendo os relevantes para mapear a levitação: (i) a razão entre escalas de energia ¿ entre a energia de separação dos níveis de Landau e o alargamento do nível devido à desordem; e (ii) a razão entre escalas de comprimento ¿ entre o comprimento magnético e o comprimento de correlação da desordem. Analisando uma vasta gama de parâmetros, uma expressão de escala descrevendo a levitação de estados estendidos é estabelecida neste trabalho. O segundo problema abordado nesta tese é relacionado ao processo de blindagem do potencial de desordem e ao mecanismo de formação dos estados localizados em sistemas Hall quânticos. O trabalho analítico apresentado aqui é motivado por recentes resultados experimentais, que mostram imagens de microscopia com medidas locais do potencial eletrostático e da compressibilidade desses sistemas, evidenciando como se dá o processo de carga de estados localizados por cargas inteiras ou fracionárias (quase-partículas). Em um regime onde o comportamento é dominado por interações Coulombianas, estabelecemos um modelo eletrostático que descreve o estado localizado como sendo uma região compressível (quantum dot ou antidot) envolta por um plano incompressível, usando a aproximação de Thomas-Fermi para tratar as interações. O potencial eletrostático nas vizinhanças da região compressível é calculado, fornecendo o tamanho dos saltos que ocorrem no potencial à medida que cada carga é adicionada ou removida do estado localizado. Além de mostrar como estes saltos se tornam menores com o aumento do índice de Landau, nossos resultados mostram a dependência deles com a altura de observação do potencial (ou seja, a altura da ponta de prova em relação ao gás de elétrons). O modelo apresentado pode ser usado para tratar estados localizados observados nos platôs do efeito Hall quântico inteiro ou fracionário / Abstract: This work is devoted to the study of two problems of current interest in low dimensional quantum systems. Both are related to the process of electron localization in the quantum Hall regime. The first problem refers to the fate of extended states in the limit of low magnetic fields or strong disorder, where the transition from quantum Hall liquid to Hall insulator takes place. A numerical approach to the problem is used, with a 2D lattice model treated in a tight-binding framework, considering both white-noise and Gaussian correlated disorder. We observe that as the magnetic field vanishes or the disorder is sufficiently increased in the system, the extended states are shifted from the Landau band centers, going to higher energies and, eventually, rising above the Fermi energy. This mechanism is referred in the literature as levitation of extended states. Our results allow a quantitative analysis. We identify the following parameters as the relevant ones to map the levitation: (i) the energy scales ratio - between the energy separation of consecutive Landau levels and the level broadening due to disorder; and (ii) the length scales ratio - between the magnetic length and the disorder correlation length. Analyzing a wide range of parameters, a scaling expression describing the levitation of extended states is established. The second problem considered in this thesis is related to the screening of the disorder potential and to the mechanism of formation of localized states in quantum Hall systems. The analytical work we present here is motivated by recent imaging experiments, which probe locally the electrostatic potential and the compressibility of these systems, showing the charging of individual localized states by integer or fractional charges (quasiparticles). For a regime where the behavior is dominated by Coulomb interactions, we set out an electrostatic model describing the localized state as a compressible region (quantum dot or antidot) embebed in an incompressible background, using the Thomas-Fermi approximation to treat the interactions. The electrostatic potential in the vicinity of the compressible region is calculated, providing the size of potential steps as each charge is added or removed from the localized state. Besides from showing how the potential steps get smaller for higher Landau levels, our results show the dependence of these steps with the height of observation (i.e., the distance from the scanning probe to the electron gas). The proposed model can be used to treat localized states observed on integer or fractional quantum Hall plateaus / Doutorado / Física da Matéria Condensada / Doutor em Ciências

Thermoelektrische Bauelemente ermöglichen die Erzeugung von Elektrizität aus überschüssiger Wärme, wie sie in großen Mengen in Geräten und Prozessen entsteht. Effiziente Thermoelektrika benötigen eine hohe thermoelektrische Gütezahl, die durch elektronische und thermische Transporteigenschaften der Materialien bestimmt wird. Die Dissertation untersucht zunächst die elektronischen Transporteigenschaften zweier hochaktueller thermoelektrischer Materialien, des Schichtsystems SnSe und einer komplexen Klathrat-Legierung. Deren theoretische Beschreibung benötigt unterschiedliche Methoden, die während dieses Dissertationsprojektes implementiert, erweitert oder entwickelt wurden. Die Temperaturabhängigkeit der Leitfähigkeit von SnSe wurde mittels der Boltzmann-Transportmethode in Relaxationszeitnäherung untersucht. Wir zeigen, dass nur bei gleichzeitiger Einbeziehung von thermischer Ausdehnung des Kristallgitters und Elektron-Phonon-Streuprozessen eine gute Übereinstimmung mit Experimenten erreicht wird. Die Eigenschaften des Typ-I-Klathrats Ba8AlxSi46-x sind sowohl von der Stöchiometrie als auch von der Al-Konfiguration, d.h. der Anordnung der Al-Atome im Wirtsgitter, abhängig. Für x=16 wurde der Grundzustand als hableitend bestimmt, während Konfigurationen mit höheren Energien metallisch sind. Wir erhalten eine zuverlässige Beschreibung der elektronischen, strukturellen und Transporteigenschaften von Ba8AlxSi46-x bei endlichen Temperaturen durch Mittlungen über Konfigurationen. Mittels einer neu entwickelten Methode zur Berechnung der temperaturabhängigen effektiven Bandstruktur von Legierungen beobachten wir ein temperaturbedingtes Schließen der Bandlücke bei x=16, was mit einem Phasenübergang von partieller Ordnung zu Unordnung bei 582K einher geht. Basierend auf Gedächtnisfunktions-Modellen präsentieren wir ferner eine neue Ab-initio-Methode zur Berechnung der elektrischen Leitfähigkeit von Festkörpern mit einem Unordungspotential beliebiger Kopplungsstärke. / Thermoelectric devices convert heat into electricity, thus enabling the reuse of waste heat produced by all kinds of engines. To make this conversion process profitable, materials with a high thermoelectric figure of merit, ZT, are demanded. ZT depends on electronic and thermal transport properties. In this thesis, we study the electronic transport properties of two emerging thermoelectric materials, the layered material SnSe and a complex type-I clathrate alloy. Their reliable description requires different methodologies, that has been implemented, extended, or developed during this PhD project. For SnSe, the temperature dependence of the conductivity and the Seebeck coefficient is studied using the Boltzmann transport approach in the relaxation time approximation. We show that only by simultaneously accounting for thermal lattice expansion and electron-phonon coupling, a good agreement with experiment is reached. The properties of the type-I clathrate Ba8AlxSi46-x are determined, on the one hand, by its composition, and, on the other hand, by the configuration, i.e., the arrangement of the Al atoms in the host lattice. At the charge-compensated composition x=16, the ground-state configuration is found to be semiconducting, while configurations higher in energy are metallic. We obtain a realistic description of the electronic, structural, and transport properties of Ba8AlxSi46-x at finite temperature by using configurational thermodynamic averages. From a newly developed method to compute the finite-temperature effective band structure of alloys, we observe a temperature-driven closing of the band gap for x=16, which is concomitant with a partial order-disorder phase transition at 582K. We further present a novel ab initio memory-function approach for solids that enables the calculation of the electrical conductivity of solids in a disorder potential at arbitrary coupling strength. An application of the developed formalism is demonstrated with the example of sodium.